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2,5-Dimethyl-1-phenyl-1H-pyrrol-3-carbaldehyd
AKOS BB-3479 · AURORA KA-4262 · ASISCHEM N47716 · AKOS BBS-00000772 · 3-Formyl-2,5-dimethyl-1-phenylpyrrole · 2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde · 2,5-dimethyl-1-phenylpyrrole-3-carboxaldehid · 2,5-dimethyl-1-phenyl-pyrrole-3-carbaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 83-18-1 |
|---|---|
| Summenformel | C13H13NO |
| Durchschnittliche Molmasse | 199,25 g/mol |
| Monoisotopische Masse | 199,09971404 g/mol |
| SMILES | Cc1cc(C=O)c(C)n1-c1ccccc1 |
| InChIKey | LNROIXNEIZSESG-UHFFFAOYSA-N |
| PubChem CID | 66515 |
| ChEMBL | CHEMBL2113933 |
| EC No. | 201-458-6 |
| DTXSID | DTXSID2058887 |
| Lokaler Name | 2,5-Dimethyl-1-phenyl-1H-pyrrol-3-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 22 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 223 |
| Schmelzpunkt | 89-90°C |
| Siedepunkt | 190 °C(Press: 12 Torr) |
| Dichte | 1.04 |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | -5.56±0.70(Predicted) |
| BRN | 144790 |
| CAS Datenbank | 83-18-1(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- (83-18-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21585 |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
Anwendungen & Verwendung
Verwenden
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde is a reagent that is used in the discovery of pyrrolone antimalarials.